Matches in SemOpenAlex for { <https://semopenalex.org/work/W3088433365> ?p ?o ?g. }
- W3088433365 endingPage "11263" @default.
- W3088433365 startingPage "11257" @default.
- W3088433365 abstract "Abstract Dialkyl peroxides may decompose under heating and illumination conditions, and consequently cause an explosion or fire possibility. However, they can promote diesel‐degraded branching reaction, enhance diesel spontaneous combustion ability, and accelerate the chain reaction of fuel combustion. In this study, one series of dialkyl peroxides, i. e. methyl, ethyl, isopropyl, and di‐t‐butyl peroxide, which have different numbers of terminal methyl groups, have been modeled. We have systematically explored their stabilities under heating and illumination conditions by using CCSD(T), DFT/TDDFT, and variational transition state theory. We focus on the rate constants of thermal dissociation of peroxide bonds and absorption spectra because previous experimental and calculated thermal kinetic parameters are not consistent and the absorption spectra of these compounds are few. Based on the calculated data including rate constants and simulated absorption spectra, we find out that di‐t‐butyl peroxide is the best candidate among four compounds considering the stability under both heat and light. The most striking finding is that the previous assumption that the activation energy of O−O decomposition equals O−O bond energy may be wrong." @default.
- W3088433365 created "2020-10-01" @default.
- W3088433365 creator A5021153173 @default.
- W3088433365 creator A5046124509 @default.
- W3088433365 creator A5071074966 @default.
- W3088433365 date "2020-09-23" @default.
- W3088433365 modified "2023-10-15" @default.
- W3088433365 title "A Systematic Theoretical Study on the Stability of a Series of Dialkyl Peroxides to Light and Heat" @default.
- W3088433365 cites W1838207748 @default.
- W3088433365 cites W1969837040 @default.
- W3088433365 cites W1977644979 @default.
- W3088433365 cites W2005419156 @default.
- W3088433365 cites W2018955450 @default.
- W3088433365 cites W2027971457 @default.
- W3088433365 cites W2036665814 @default.
- W3088433365 cites W2037615509 @default.
- W3088433365 cites W2046492787 @default.
- W3088433365 cites W2051380940 @default.
- W3088433365 cites W2053437295 @default.
- W3088433365 cites W2054651116 @default.
- W3088433365 cites W2059619582 @default.
- W3088433365 cites W2064054926 @default.
- W3088433365 cites W2066440970 @default.
- W3088433365 cites W2071924097 @default.
- W3088433365 cites W2071956984 @default.
- W3088433365 cites W2074534853 @default.
- W3088433365 cites W2079138547 @default.
- W3088433365 cites W2079947393 @default.
- W3088433365 cites W2085673081 @default.
- W3088433365 cites W2103224008 @default.
- W3088433365 cites W2110176634 @default.
- W3088433365 cites W2123229966 @default.
- W3088433365 cites W2131763227 @default.
- W3088433365 cites W2154405549 @default.
- W3088433365 cites W2178188627 @default.
- W3088433365 cites W2315625758 @default.
- W3088433365 cites W2318536710 @default.
- W3088433365 cites W2325763293 @default.
- W3088433365 cites W2326931167 @default.
- W3088433365 cites W2327459181 @default.
- W3088433365 cites W2330621792 @default.
- W3088433365 cites W2345898551 @default.
- W3088433365 cites W2560343557 @default.
- W3088433365 cites W2589010831 @default.
- W3088433365 cites W2623366782 @default.
- W3088433365 cites W2739129457 @default.
- W3088433365 cites W2800754458 @default.
- W3088433365 cites W2891681588 @default.
- W3088433365 cites W2953350414 @default.
- W3088433365 cites W4232505920 @default.
- W3088433365 cites W4241640685 @default.
- W3088433365 cites W4251159800 @default.
- W3088433365 cites W745719222 @default.
- W3088433365 doi "https://doi.org/10.1002/slct.202001976" @default.
- W3088433365 hasPublicationYear "2020" @default.
- W3088433365 type Work @default.
- W3088433365 sameAs 3088433365 @default.
- W3088433365 citedByCount "0" @default.
- W3088433365 crossrefType "journal-article" @default.
- W3088433365 hasAuthorship W3088433365A5021153173 @default.
- W3088433365 hasAuthorship W3088433365A5046124509 @default.
- W3088433365 hasAuthorship W3088433365A5071074966 @default.
- W3088433365 hasBestOaLocation W30884333652 @default.
- W3088433365 hasConcept C102931765 @default.
- W3088433365 hasConcept C105923489 @default.
- W3088433365 hasConcept C119824511 @default.
- W3088433365 hasConcept C120665830 @default.
- W3088433365 hasConcept C121332964 @default.
- W3088433365 hasConcept C135889238 @default.
- W3088433365 hasConcept C147597530 @default.
- W3088433365 hasConcept C147789679 @default.
- W3088433365 hasConcept C148898269 @default.
- W3088433365 hasConcept C160434732 @default.
- W3088433365 hasConcept C178790620 @default.
- W3088433365 hasConcept C185592680 @default.
- W3088433365 hasConcept C2781048764 @default.
- W3088433365 hasConcept C57476982 @default.
- W3088433365 hasConcept C62396407 @default.
- W3088433365 hasConcept C62520636 @default.
- W3088433365 hasConcept C75473681 @default.
- W3088433365 hasConcept C93391505 @default.
- W3088433365 hasConcept C97355855 @default.
- W3088433365 hasConceptScore W3088433365C102931765 @default.
- W3088433365 hasConceptScore W3088433365C105923489 @default.
- W3088433365 hasConceptScore W3088433365C119824511 @default.
- W3088433365 hasConceptScore W3088433365C120665830 @default.
- W3088433365 hasConceptScore W3088433365C121332964 @default.
- W3088433365 hasConceptScore W3088433365C135889238 @default.
- W3088433365 hasConceptScore W3088433365C147597530 @default.
- W3088433365 hasConceptScore W3088433365C147789679 @default.
- W3088433365 hasConceptScore W3088433365C148898269 @default.
- W3088433365 hasConceptScore W3088433365C160434732 @default.
- W3088433365 hasConceptScore W3088433365C178790620 @default.
- W3088433365 hasConceptScore W3088433365C185592680 @default.
- W3088433365 hasConceptScore W3088433365C2781048764 @default.
- W3088433365 hasConceptScore W3088433365C57476982 @default.
- W3088433365 hasConceptScore W3088433365C62396407 @default.
- W3088433365 hasConceptScore W3088433365C62520636 @default.